1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C23H31N5O3S — CID 46145260

IUPAC1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)N4CCCC4)o3)n2)CC1
InChIInChI=1S/C23H31N5O3S/c1-16(2)19-14-21(27-12-10-26(11-13-27)17(3)29)25-23(24-19)32-15-18-6-7-20(31-18)22(30)28-8-4-5-9-28/h6-7,14,16H,4-5,8-13,15H2,1-3H3
InChIKeyPVHMTGJTLJBDLZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 46145260) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID46145260
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)N4CCCC4)o3)n2)CC1
InChIInChI=1S/C23H31N5O3S/c1-16(2)19-14-21(27-12-10-26(11-13-27)17(3)29)25-23(24-19)32-15-18-6-7-20(31-18)22(30)28-8-4-5-9-28/h6-7,14,16H,4-5,8-13,15H2,1-3H3
InChIKeyPVHMTGJTLJBDLZ-UHFFFAOYSA-N
XLogP3.39
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42827516
5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 24718044
[5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42825099
N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42827467
1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 42824944
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 93148046
N-(2-methylpropyl)-5-[[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824922
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 83279365
[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 42824975
5-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-ethyl-N-methylfuran-2-carboxamide
CID 42824113

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 46145260) is 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)N4CCCC4)o3)n2)CC1.
What is the InChIKey of 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is PVHMTGJTLJBDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-16(2)19-14-21(27-12-10-26(11-13-27)17(3)29)25-23(24-19)32-15-18-6-7-20(31-18)22(30)28-8-4-5-9-28/h6-7,14,16H,4-5,8-13,15H2,1-3H3.
What are the key properties of 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 457.60 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46145260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).